Bidwillol A

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	d20eb354-2550-415e-a3ef-971b9239b210
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 2-O-methylated isoflavonoids
IUPAC Name	3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-7-ol
SMILES (Canonical)	CC(=CCC1=C(C=CC(=C1OC)C2=CC3=C(C=C(C=C3)O)OC2)O)C
SMILES (Isomeric)	CC(=CCC1=C(C=CC(=C1OC)C2=CC3=C(C=C(C=C3)O)OC2)O)C
InChI	InChI=1S/C21H22O4/c1-13(2)4-7-18-19(23)9-8-17(21(18)24-3)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-11,22-23H,7,12H2,1-3H3
InChI Key	CBCNITCGKSLSCT-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₂O₄
Molecular Weight	338.40 g/mol
Exact Mass	338.15180918 g/mol
Topological Polar Surface Area (TPSA)	58.90 Å²
XlogP	4.60
Atomic LogP (AlogP)	4.55
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	4

Synonyms

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161099-42-9

3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-7-ol

3-(4-Hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-2H-chromen-7-ol

starbld0001925

AKOS032962538

FS-9510

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	+	0.8106	81.06%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7999	79.99%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.8820	88.20%
OATP1B3 inhibitior	+	0.8666	86.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8303	83.03%
P-glycoprotein inhibitior	-	0.4517	45.17%
P-glycoprotein substrate	-	0.5990	59.90%
CYP3A4 substrate	+	0.5665	56.65%
CYP2C9 substrate	-	0.5827	58.27%
CYP2D6 substrate	+	0.4376	43.76%
CYP3A4 inhibition	-	0.7607	76.07%
CYP2C9 inhibition	+	0.8519	85.19%
CYP2C19 inhibition	+	0.9203	92.03%
CYP2D6 inhibition	-	0.6742	67.42%
CYP1A2 inhibition	+	0.8962	89.62%
CYP2C8 inhibition	+	0.5061	50.61%
CYP inhibitory promiscuity	+	0.9187	91.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.7353	73.53%
Eye corrosion	-	0.9903	99.03%
Eye irritation	+	0.5976	59.76%
Skin irritation	-	0.8284	82.84%
Skin corrosion	-	0.9594	95.94%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7258	72.58%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5447	54.47%
skin sensitisation	-	0.8136	81.36%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6938	69.38%
Acute Oral Toxicity (c)	III	0.7285	72.85%
Estrogen receptor binding	+	0.9319	93.19%
Androgen receptor binding	+	0.8516	85.16%
Thyroid receptor binding	+	0.7053	70.53%
Glucocorticoid receptor binding	+	0.9100	91.00%
Aromatase binding	+	0.7140	71.40%
PPAR gamma	+	0.9275	92.75%
Honey bee toxicity	-	0.8512	85.12%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9877	98.77%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.49%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.27%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.20%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.72%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.27%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.42%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.15%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.14%	94.45%
CHEMBL4208	P20618	Proteasome component C5	88.48%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.23%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.20%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.10%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.89%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.31%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.46%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.40%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.18%	89.00%
CHEMBL3194	P02766	Transthyretin	81.02%	90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.